spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate

C19H26F2O6 — CID 58108102

IUPACspiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate
SMILESCC(F)(F)C(=O)OCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C19H26F2O6/c1-17(20,21)16(23)24-4-2-3-15(22)27-18-9-12-7-13(10-18)19(14(8-12)11-18)25-5-6-26-19/h12-14H,2-11H2,1H3
InChIKeyMKFOFAUBMYTBND-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.83
Rot. Bonds6

About spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate

spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate (PubChem CID 58108102) has the molecular formula C19H26F2O6 and a molecular weight of 388.41 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate
PubChem CID58108102
Molecular FormulaC19H26F2O6
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Namespiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate
SMILESCC(F)(F)C(=O)OCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C19H26F2O6/c1-17(20,21)16(23)24-4-2-3-15(22)27-18-9-12-7-13(10-18)19(14(8-12)11-18)25-5-6-26-19/h12-14H,2-11H2,1H3
InChIKeyMKFOFAUBMYTBND-UHFFFAOYSA-N
XLogP2.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate?
The IUPAC name of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate (CID 58108102) is spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate.
What is the SMILES notation for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate?
The canonical SMILES for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate is CC(F)(F)C(=O)OCCCC(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.
What is the InChIKey of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate?
The InChIKey is MKFOFAUBMYTBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O6/c1-17(20,21)16(23)24-4-2-3-15(22)27-18-9-12-7-13(10-18)19(14(8-12)11-18)25-5-6-26-19/h12-14H,2-11H2,1H3.
What are the key properties of spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate?
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate has a molecular weight of 388.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 4-(2,2-difluoropropanoyloxy)butanoate is sourced from PubChem (CID 58108102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).